ethyl 1-benzothiophene-3-carboxylate

C11H10O2S — CID 898679

IUPACethyl 1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2ccccc12
InChIInChI=1S/C11H10O2S/c1-2-13-11(12)9-7-14-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3
InChIKeyAYWFFQGZZINDPZ-UHFFFAOYSA-N
MW206.27 g/mol
LogP3.08
Rot. Bonds2

About ethyl 1-benzothiophene-3-carboxylate

ethyl 1-benzothiophene-3-carboxylate (PubChem CID 898679) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is ethyl 1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzothiophene-3-carboxylate
PubChem CID898679
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Nameethyl 1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2ccccc12
InChIInChI=1S/C11H10O2S/c1-2-13-11(12)9-7-14-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3
InChIKeyAYWFFQGZZINDPZ-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl thieno[3,2-c]pyridine-3-carboxylate
CID 68730980
ethyl thieno[3,2-b]pyridine-3-carboxylate
CID 141156722
ethyl 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetate
CID 61410096
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
N-(2,2-diethoxyethyl)-1-benzothiophene-3-carboxamide
CID 112723140
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid
CID 134316634
ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
CID 82726518
1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
CID 114201676

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 1-benzothiophene-3-carboxylate (CID 898679) is ethyl 1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 1-benzothiophene-3-carboxylate is CCOC(=O)c1csc2ccccc12.
What is the InChIKey of ethyl 1-benzothiophene-3-carboxylate?
The InChIKey is AYWFFQGZZINDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-2-13-11(12)9-7-14-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-benzothiophene-3-carboxylate?
ethyl 1-benzothiophene-3-carboxylate has a molecular weight of 206.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzothiophene-3-carboxylate is sourced from PubChem (CID 898679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).